Theoretical study of physisorption of nucleobases on boron nitride nanotubes: A new class of hybrid nano-biomaterials

Nanotechnology

Volumn 21, Issue 16, 2010, Pages

  Mukhopadhyay, Saikat ^a   Gowtham, S ^a   Scheicher, Ralph H ^b   Pandey, Ravindra ^a   Karna, Shashi P ^c  

^a MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

^b UPPSALA UNIVERSITY   (Sweden)

^c U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORON NITRIDE NANOTUBES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GUANINE; INTERACTION STRENGTH; NUCLEIC ACID BASIS; NUCLEOBASES; SENSING DEVICES; SINGLE-WALLED BORON NITRIDE NANOTUBES; THEORETICAL STUDY;

BORON; BORON NITRIDE; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; NANOTUBES; NITRIDES; NUCLEAR ENERGY; NUCLEIC ACIDS; PHYSISORPTION; POTENTIAL ENERGY; SENSORS;

BINDING ENERGY;

BORON DERIVATIVE; ELBOR; NANOTUBE; NUCLEOTIDE;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; MACROMOLECULE; METHODOLOGY; NANOTECHNOLOGY; PARTICLE SIZE; SURFACE PROPERTY; ULTRASTRUCTURE;

ABSORPTION; BORON COMPOUNDS; COMPUTER SIMULATION; CRYSTALLIZATION; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOTECHNOLOGY; NANOTUBES; NUCLEOTIDES; PARTICLE SIZE; SURFACE PROPERTIES;

EID: 77950478151     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/21/16/165703     Document Type: Article

References (37)

1. Rubio A, Corkill J L and Cohen M L 1994 Theory of graphitic boron nanotube Phys. Rev. B 49 5081
2. Chopra N G, Luyken R J, Cherrey K, Crespi V H, Cohen M L, Louie S G and Zettl A 1995 Boron nitride nanotubes Science 269 966
3. Riikonen S, Foster A S, Krasheninnikov A V and Nieminen R M 2009 Computational study of boron nitride nanotube synthesis: how catalyst morphology stabilizes the boron nitride bond Phys. Rev. B 80 155429
4. Pati R, Panigrahi P, Pal P P, Akdim B and Pachter R 2009 Gate field induced electronic current modulation in a single wall boron nitride nanotube: molecular scale field effect transistor Chem. Phys. Lett. 482 312
5. Lauret J S, Arenal R, Ducastelle F, Loiseau A, Cau M, Attal-Tretout B, Rosencher E and Goux-Capes L 2005 Optical transitions in single-wall boron nitride nanotubes Phys. Rev. Lett. 94 037405
6. Xiao Y, Yan X H, Xiang J, Mao Y L, Zhang Y, Cao J X and Ding J W 2004 Specific heat of single-walled boron nitride nanotubes Appl. Phys. Lett. 84 4626
7. Ortmann F, Schmidt W G and Bechstedt F 2005 Attracted by long-range electron correlation: adenine on graphite Phy. Rev. Lett. 95 186101
8. Jeng E S, Moll A E, Roy A C, Gastala J B and Strano M S 2006 Detection of DNA hybridization using the near-infrared band-gap fluorescence of single-walled carbon nanotubes Nano Lett. 6 371
9. Meng S, Maragakis P, Papaloukas C and Kaxiras E 2007 DNA nucleoside interaction and identification with carbon nanotubes Nano Lett. 7 45
10. Enyashin A N, Gemming S and Seifert G 2007 DNA-wrapped carbon nanotubes Nanotechnology 18 245702
11. Gowtham S, Scheicher R H, Ahuja R, Pandey R and Karna S P 2007 Physisorption of nucleobases on graphene: density-functional calculations Phys. Rev. B 76 033401
12. Gowtham S, Scheicher R H, Pandey R, Karna S P and Ahuja R 2008 First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes Nanotechnology 19 125701
13. Johnson R R, Johnson A T C and Klein M L 2008 Probing the structure of DNA-carbon nanotube hybrids with molecular dynamics Nano Lett. 8 69
14. Das A, Sood A K, Maiti P K, Das M, Varadarajan R and Rao C N R 2008 Binding of nucleobases with single-walled carbon nanotubes: theory and experiment Chem. Phys. Lett. 453 266
15. Johnson R R, Kohlmeyer A, Johnson A T C and Klein M L 2009 Free energy landscape of a DNA-carbon nanotube hybrid using replica exchange molecular dynamics Nano Lett. 9 537
16. Tu X M, Manohar S, Jagota A and Zheng M 2009 DNA sequence motifs for structure-specific recognition and separation of carbon nanotubes Nature 460 250
17. Vaidyanathan V G and Nair B U 2003 Synthesis, characterization and binding studies of chromium(III) complex containing an intercalating ligand with DNA J. Inorg. Biochem. 95 334
18. Rajendran A, Magesh C J and Perumal P T 2008 DNA-DNA cross-linking mediated by bifunctional [SalenAlIII] + complex Biochim. Biophys. Acta 1780 282
19. Heller D A, Jeng E S, Yeung T K, Martinez B M, Moll A E, Gastala J B and Strano M S 2006 Optical detection of DNA conformational polymorphism on single-walled carbon nanotubes Science 311 508
20. Zhi C, Bando Y, Wang W, Tang C, Kuwahara H and Golberg D 2007 DNA-mediated assembly of boron nitride nanotubes Chem. Asian J. 2 1581
21. Xiang H J, Yang J, Hou J G and Zhu Q 2003 First-principles study of small-radius single-walled BN nanotubes Phys. Rev. B 68 035427
22. Perdew J P and Zunger A 1981 Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 23 5048
23. Hohenberg P and Kohn W 1964 Inhomogeneous electron gas Phys. Rev. 136 B865
24. Kohn W and Sham L J 1965 Self-consistent equations including exchange and correlation effects Phys. Rev. 140 A1133
25. Kresse G and Furthmüller J 1996 Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 15
26. Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758
27. Monkhorst H J and Pack J D 1976 Special points for Brillouin-zone integrations Phys. Rev. B 13 5188
28. Simeoni M, Luca C D, Picozzi S, Santucci S and Delley B 2005 Interaction between zigzag single-wall carbon nanotubes and polymers: a density-functional study J. Chem. Phys. 122 214710
29. Tournus F, Latil S, Heggie M I and Charlier J C 2005 π-stacking interaction between carbon nanotubes and organic molecules Phys. Rev. B 72 075431
30. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Sing D J and Fiolhais C 1992 Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 6671
31. Akdim B, Kim S N, Naik R R, Maruyama B, Pender M J and Pachter R 2009 Understanding effects of molecular adsorption at a single-wall boron nitride nanotube interface from density functional theory calculations Nanotechnology 20 355705
32. Wu X, An W and Zeng X C 2006 Chemical functionalization of boron-nitride nanotubes with NH3 and amino functional group J. Am. Chem. Soc. 128 12001
33. Zhi C, Bando Y, Tang C, Honda S, Sato K, Kuwahara H and Golberg D 2005 Covalent functionalization: towards soluble multiwalled boron nitride nanotubes Angew. Chem. Int. Edn 44 7932
34. Zheng J, et al. 2009 Adsorption of nucleic acid bases and amino acids on single-walled carbon and boron nitride nanotubes: a first-principles study J. Nanosci. Nanotechnol. 9 6376
35. Zhi C, Bando Y, Tang C and Golberg D 2006 Engineering of electronic structure of boron-nitride nanotubes by covalent functionalization Phys. Rev. B 74 153413
36. Zhang Z, Guo W and Dai Y 2009 Stability and electronic properties of small boron nitride nanotubes J. Appl. Phys. 105 84312
37. Grabowski S J, Sokalski W A, Dyguda E and Leszczyński J 2006 Quantitative classification of covalent and noncovalent H-bonds J. Phys. Chem. B 110 6444